#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000990.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000990
loop_
_publ_author_name
'Wang, Wen-Guang'
'Wang, Hong-Yan'
'Si, Gang'
'Tung, Chen-Ho'
'Wu, Li-Zhu'
_publ_section_title
;
 Fluorophenyl-substituted Fe-only hydrogenases active site ADT models:
 different electrocatalytic process for proton reduction in HOAc and
 HBF4/Et2O
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2712
_journal_page_last               2720
_journal_paper_doi               10.1039/b818012a
_journal_year                    2009
_chemical_formula_sum            'C15 H8 F3 Fe2 N O6 S2'
_chemical_formula_weight         531.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.100(4)
_cell_angle_beta                 90.395(5)
_cell_angle_gamma                98.663(5)
_cell_formula_units_Z            2
_cell_length_a                   8.118(2)
_cell_length_b                   10.938(3)
_cell_length_c                   11.434(4)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.32
_cell_volume                     972.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5039
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.772908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2809
_reflns_number_total             3400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818012a.txt
_cod_data_source_block           70328a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        972.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.22638(6) 0.76282(4) 0.39152(4) 0.03841(19) Uani 1 1 d . . .
Fe2 Fe 0.93177(6) 0.68323(4) 0.31238(4) 0.03816(19) Uani 1 1 d . . .
S1 S 1.05282(11) 0.89070(7) 0.34779(7) 0.0403(2) Uani 1 1 d . . .
S2 S 1.15590(11) 0.64339(8) 0.20224(8) 0.0422(2) Uani 1 1 d . . .
O1 O 1.5477(4) 0.9123(4) 0.3614(4) 0.0932(12) Uani 1 1 d . . .
O2 O 1.1648(4) 0.8616(3) 0.6473(3) 0.0628(7) Uani 1 1 d . . .
O3 O 1.3521(5) 0.5421(3) 0.4407(3) 0.0835(10) Uani 1 1 d . . .
O4 O 0.7492(5) 0.7638(4) 0.5294(3) 0.0965(12) Uani 1 1 d . . .
O5 O 0.9246(4) 0.4291(3) 0.3541(3) 0.0750(9) Uani 1 1 d . . .
O6 O 0.6417(5) 0.6255(4) 0.1404(4) 0.1125(16) Uani 1 1 d . . .
N1 N 1.0937(4) 0.8403(3) 0.0988(3) 0.0479(7) Uani 1 1 d . . .
C1 C 1.4242(5) 0.8547(4) 0.3749(4) 0.0580(10) Uani 1 1 d . . .
C2 C 1.1915(5) 0.8247(3) 0.5490(3) 0.0455(8) Uani 1 1 d . . .
C3 C 1.3033(5) 0.6274(4) 0.4225(3) 0.0524(9) Uani 1 1 d . . .
C4 C 0.8174(5) 0.7323(4) 0.4445(4) 0.0580(10) Uani 1 1 d . . .
C5 C 0.9238(5) 0.5269(4) 0.3368(3) 0.0499(9) Uani 1 1 d . . .
C6 C 0.7576(6) 0.6514(4) 0.2045(4) 0.0642(11) Uani 1 1 d . . .
C7 C 1.1926(5) 0.7413(4) 0.0905(3) 0.0533(9) Uani 1 1 d . . .
H7A H 1.3092 0.7798 0.0985 0.064 Uiso 1 1 calc R . .
H7B H 1.1734 0.6846 0.0103 0.064 Uiso 1 1 calc R . .
C8 C 1.1237(5) 0.9379(3) 0.2085(3) 0.0506(9) Uani 1 1 d . . .
H8A H 1.0688 1.0085 0.2003 0.061 Uiso 1 1 calc R . .
H8B H 1.2425 0.9690 0.2188 0.061 Uiso 1 1 calc R . .
C9 C 0.9436(5) 0.8209(3) 0.0309(3) 0.0429(8) Uani 1 1 d . . .
C10 C 0.8168(5) 0.8913(4) 0.0670(3) 0.0540(10) Uani 1 1 d . . .
H10 H 0.8295 0.9524 0.1403 0.065 Uiso 1 1 calc R . .
C11 C 0.6726(5) 0.8734(4) -0.0027(4) 0.0559(10) Uani 1 1 d . . .
H11 H 0.5897 0.9223 0.0242 0.067 Uiso 1 1 calc R . .
C12 C 0.6490(5) 0.7841(4) -0.1116(3) 0.0483(9) Uani 1 1 d . A .
C13 C 0.7755(6) 0.7160(5) -0.1509(4) 0.0729(13) Uani 1 1 d . . .
H13 H 0.7628 0.6565 -0.2252 0.088 Uiso 1 1 calc R . .
C14 C 0.9195(6) 0.7343(4) -0.0825(4) 0.0706(13) Uani 1 1 d . . .
H14 H 1.0040 0.6880 -0.1120 0.085 Uiso 1 1 calc R . .
C15 C 0.4958(5) 0.7643(4) -0.1858(4) 0.0667(12) Uani 1 1 d D . .
F1 F 0.4663(12) 0.6547(8) -0.2709(9) 0.119(3) Uani 0.50 1 d PDU A 1
F2 F 0.3593(9) 0.7830(11) -0.1351(8) 0.097(3) Uani 0.50 1 d PDU A 1
F3 F 0.5076(9) 0.8499(8) -0.2586(8) 0.103(2) Uani 0.50 1 d PDU A 1
F1' F 0.3936(9) 0.6538(8) -0.1750(9) 0.108(2) Uani 0.50 1 d PDU A 2
F2' F 0.3909(10) 0.8460(8) -0.1386(9) 0.095(3) Uani 0.50 1 d PDU A 2
F3' F 0.5054(8) 0.7504(12) -0.2974(5) 0.097(2) Uani 0.50 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C3 97.96(19) . . ?
C1 Fe1 C2 101.88(18) . . ?
C3 Fe1 C2 91.49(16) . . ?
C1 Fe1 S2 103.15(14) . . ?
C3 Fe1 S2 87.90(12) . . ?
C2 Fe1 S2 154.81(12) . . ?
C1 Fe1 S1 99.85(14) . . ?
C3 Fe1 S1 161.88(13) . . ?
C2 Fe1 S1 88.11(11) . . ?
S2 Fe1 S1 84.83(4) . . ?
C1 Fe1 Fe2 147.21(14) . . ?
C3 Fe1 Fe2 105.68(13) . . ?
C2 Fe1 Fe2 99.91(12) . . ?
S2 Fe1 Fe2 56.31(3) . . ?
S1 Fe1 Fe2 56.67(3) . . ?
C5 Fe2 C4 91.32(18) . . ?
C5 Fe2 C6 99.14(18) . . ?
C4 Fe2 C6 96.7(2) . . ?
C5 Fe2 S2 86.59(13) . . ?
C4 Fe2 S2 157.62(15) . . ?
C6 Fe2 S2 105.64(16) . . ?
C5 Fe2 S1 150.64(13) . . ?
C4 Fe2 S1 86.34(13) . . ?
C6 Fe2 S1 110.21(14) . . ?
S2 Fe2 S1 84.68(4) . . ?
C5 Fe2 Fe1 95.80(12) . . ?
C4 Fe2 Fe1 101.79(14) . . ?
C6 Fe2 Fe1 155.89(14) . . ?
S2 Fe2 Fe1 56.39(3) . . ?
S1 Fe2 Fe1 56.34(3) . . ?
C8 S1 Fe1 107.84(14) . . ?
C8 S1 Fe2 113.12(12) . . ?
Fe1 S1 Fe2 66.99(3) . . ?
C7 S2 Fe2 112.80(13) . . ?
C7 S2 Fe1 111.04(14) . . ?
Fe2 S2 Fe1 67.30(3) . . ?
C9 N1 C8 120.5(3) . . ?
C9 N1 C7 121.8(3) . . ?
C8 N1 C7 113.8(3) . . ?
O1 C1 Fe1 178.3(4) . . ?
O2 C2 Fe1 177.9(3) . . ?
O3 C3 Fe1 179.2(4) . . ?
O4 C4 Fe2 178.2(4) . . ?
O5 C5 Fe2 177.5(4) . . ?
O6 C6 Fe2 175.2(4) . . ?
N1 C7 S2 116.6(3) . . ?
N1 C7 H7A 108.2 . . ?
S2 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
S2 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
N1 C8 S1 116.0(2) . . ?
N1 C8 H8A 108.3 . . ?
S1 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
S1 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C14 116.3(3) . . ?
C10 C9 N1 122.6(3) . . ?
C14 C9 N1 121.0(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 C15 121.2(4) . . ?
C13 C12 C15 120.5(3) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
F3' C15 F2 120.5(6) . . ?
F3' C15 F1 53.1(6) . . ?
F2 C15 F1 107.9(7) . . ?
F3' C15 F2' 112.0(7) . . ?
F2 C15 F2' 31.2(5) . . ?
F1 C15 F2' 129.7(6) . . ?
F3' C15 F3 47.3(5) . . ?
F2 C15 F3 101.1(7) . . ?
F1 C15 F3 99.5(7) . . ?
F2' C15 F3 75.6(7) . . ?
F3' C15 F1' 104.0(6) . . ?
F2 C15 F1' 65.5(6) . . ?
F1 C15 F1' 54.5(6) . . ?
F2' C15 F1' 96.6(6) . . ?
F3 C15 F1' 138.9(5) . . ?
F3' C15 C12 119.0(5) . . ?
F2 C15 C12 119.4(5) . . ?
F1 C15 C12 115.6(5) . . ?
F2' C15 C12 112.7(5) . . ?
F3 C15 C12 110.4(4) . . ?
F1' C15 C12 109.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.799(4) . ?
Fe1 C3 1.801(4) . ?
Fe1 C2 1.803(4) . ?
Fe1 S2 2.2580(11) . ?
Fe1 S1 2.2619(10) . ?
Fe1 Fe2 2.5012(9) . ?
Fe2 C5 1.791(4) . ?
Fe2 C4 1.791(4) . ?
Fe2 C6 1.805(4) . ?
Fe2 S2 2.2560(11) . ?
Fe2 S1 2.2704(11) . ?
S1 C8 1.859(4) . ?
S2 C7 1.856(4) . ?
O1 C1 1.134(5) . ?
O2 C2 1.133(4) . ?
O3 C3 1.129(5) . ?
O4 C4 1.126(5) . ?
O5 C5 1.136(5) . ?
O6 C6 1.145(5) . ?
N1 C9 1.401(5) . ?
N1 C8 1.427(5) . ?
N1 C7 1.428(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.383(5) . ?
C9 C14 1.400(5) . ?
C10 C11 1.374(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(6) . ?
C12 C15 1.459(6) . ?
C13 C14 1.363(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 F3' 1.252(6) . ?
C15 F2 1.275(7) . ?
C15 F1 1.335(7) . ?
C15 F2' 1.347(7) . ?
C15 F3 1.389(6) . ?
C15 F1' 1.392(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 Fe2 C5 140.0(3) . . . . ?
C3 Fe1 Fe2 C5 5.45(17) . . . . ?
C2 Fe1 Fe2 C5 -88.93(16) . . . . ?
S2 Fe1 Fe2 C5 81.99(12) . . . . ?
S1 Fe1 Fe2 C5 -170.01(13) . . . . ?
C1 Fe1 Fe2 C4 -127.4(3) . . . . ?
C3 Fe1 Fe2 C4 98.03(19) . . . . ?
C2 Fe1 Fe2 C4 3.64(17) . . . . ?
S2 Fe1 Fe2 C4 174.56(14) . . . . ?
S1 Fe1 Fe2 C4 -77.44(14) . . . . ?
C1 Fe1 Fe2 C6 11.8(5) . . . . ?
C3 Fe1 Fe2 C6 -122.7(4) . . . . ?
C2 Fe1 Fe2 C6 142.9(4) . . . . ?
S2 Fe1 Fe2 C6 -46.2(4) . . . . ?
S1 Fe1 Fe2 C6 61.8(4) . . . . ?
C1 Fe1 Fe2 S2 58.0(3) . . . . ?
C3 Fe1 Fe2 S2 -76.54(14) . . . . ?
C2 Fe1 Fe2 S2 -170.93(11) . . . . ?
S1 Fe1 Fe2 S2 107.99(4) . . . . ?
C1 Fe1 Fe2 S1 -50.0(3) . . . . ?
C3 Fe1 Fe2 S1 175.47(14) . . . . ?
C2 Fe1 Fe2 S1 81.08(11) . . . . ?
S2 Fe1 Fe2 S1 -107.99(4) . . . . ?
C1 Fe1 S1 C8 46.96(19) . . . . ?
C3 Fe1 S1 C8 -122.3(4) . . . . ?
C2 Fe1 S1 C8 148.69(17) . . . . ?
S2 Fe1 S1 C8 -55.52(13) . . . . ?
Fe2 Fe1 S1 C8 -108.14(13) . . . . ?
C1 Fe1 S1 Fe2 155.10(14) . . . . ?
C3 Fe1 S1 Fe2 -14.2(4) . . . . ?
C2 Fe1 S1 Fe2 -103.17(12) . . . . ?
S2 Fe1 S1 Fe2 52.62(3) . . . . ?
C5 Fe2 S1 C8 121.0(3) . . . . ?
C4 Fe2 S1 C8 -152.8(2) . . . . ?
C6 Fe2 S1 C8 -57.0(2) . . . . ?
S2 Fe2 S1 C8 47.70(15) . . . . ?
Fe1 Fe2 S1 C8 100.41(15) . . . . ?
C5 Fe2 S1 Fe1 20.6(3) . . . . ?
C4 Fe2 S1 Fe1 106.78(14) . . . . ?
C6 Fe2 S1 Fe1 -157.44(17) . . . . ?
S2 Fe2 S1 Fe1 -52.70(4) . . . . ?
C5 Fe2 S2 C7 156.47(19) . . . . ?
C4 Fe2 S2 C7 -118.4(4) . . . . ?
C6 Fe2 S2 C7 57.9(2) . . . . ?
S1 Fe2 S2 C7 -51.59(15) . . . . ?
Fe1 Fe2 S2 C7 -104.26(15) . . . . ?
C5 Fe2 S2 Fe1 -99.28(12) . . . . ?
C4 Fe2 S2 Fe1 -14.1(4) . . . . ?
C6 Fe2 S2 Fe1 162.19(14) . . . . ?
S1 Fe2 S2 Fe1 52.66(3) . . . . ?
C1 Fe1 S2 C7 -45.05(19) . . . . ?
C3 Fe1 S2 C7 -142.74(19) . . . . ?
C2 Fe1 S2 C7 128.2(3) . . . . ?
S1 Fe1 S2 C7 53.88(14) . . . . ?
Fe2 Fe1 S2 C7 106.81(13) . . . . ?
C1 Fe1 S2 Fe2 -151.86(14) . . . . ?
C3 Fe1 S2 Fe2 110.45(13) . . . . ?
C2 Fe1 S2 Fe2 21.4(3) . . . . ?
S1 Fe1 S2 Fe2 -52.93(3) . . . . ?
C3 Fe1 C1 O1 117(14) . . . . ?
C2 Fe1 C1 O1 -150(14) . . . . ?
S2 Fe1 C1 O1 27(14) . . . . ?
S1 Fe1 C1 O1 -60(14) . . . . ?
Fe2 Fe1 C1 O1 -19(14) . . . . ?
C1 Fe1 C2 O2 171(9) . . . . ?
C3 Fe1 C2 O2 -91(9) . . . . ?
S2 Fe1 C2 O2 -2(9) . . . . ?
S1 Fe1 C2 O2 71(9) . . . . ?
Fe2 Fe1 C2 O2 16(9) . . . . ?
C1 Fe1 C3 O3 -66(30) . . . . ?
C2 Fe1 C3 O3 -168(30) . . . . ?
S2 Fe1 C3 O3 37(30) . . . . ?
S1 Fe1 C3 O3 103(30) . . . . ?
Fe2 Fe1 C3 O3 91(30) . . . . ?
C5 Fe2 C4 O4 83(13) . . . . ?
C6 Fe2 C4 O4 -178(100) . . . . ?
S2 Fe2 C4 O4 -2(13) . . . . ?
S1 Fe2 C4 O4 -68(13) . . . . ?
Fe1 Fe2 C4 O4 -14(13) . . . . ?
C4 Fe2 C5 O5 -100(8) . . . . ?
C6 Fe2 C5 O5 163(8) . . . . ?
S2 Fe2 C5 O5 57(8) . . . . ?
S1 Fe2 C5 O5 -15(8) . . . . ?
Fe1 Fe2 C5 O5 2(8) . . . . ?
C5 Fe2 C6 O6 36(6) . . . . ?
C4 Fe2 C6 O6 -56(6) . . . . ?
S2 Fe2 C6 O6 125(6) . . . . ?
S1 Fe2 C6 O6 -145(6) . . . . ?
Fe1 Fe2 C6 O6 164(6) . . . . ?
C9 N1 C7 S2 -93.6(4) . . . . ?
C8 N1 C7 S2 64.1(4) . . . . ?
Fe2 S2 C7 N1 8.7(3) . . . . ?
Fe1 S2 C7 N1 -64.6(3) . . . . ?
C9 N1 C8 S1 89.0(4) . . . . ?
C7 N1 C8 S1 -69.0(4) . . . . ?
Fe1 S1 C8 N1 72.1(3) . . . . ?
Fe2 S1 C8 N1 0.1(3) . . . . ?
C8 N1 C9 C10 -1.7(5) . . . . ?
C7 N1 C9 C10 154.5(4) . . . . ?
C8 N1 C9 C14 173.6(4) . . . . ?
C7 N1 C9 C14 -30.2(5) . . . . ?
C14 C9 C10 C11 2.5(6) . . . . ?
N1 C9 C10 C11 178.0(4) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 -2.0(6) . . . . ?
C10 C11 C12 C15 179.8(4) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C15 C12 C13 C14 179.6(5) . . . . ?
C12 C13 C14 C9 1.2(8) . . . . ?
C10 C9 C14 C13 -3.1(7) . . . . ?
N1 C9 C14 C13 -178.7(5) . . . . ?
C11 C12 C15 F3' 137.4(8) . . . . ?
C13 C12 C15 F3' -40.8(9) . . . . ?
C11 C12 C15 F2 -30.7(8) . . . . ?
C13 C12 C15 F2 151.1(7) . . . . ?
C11 C12 C15 F1 -162.3(8) . . . . ?
C13 C12 C15 F1 19.6(9) . . . . ?
C11 C12 C15 F2' 3.3(8) . . . . ?
C13 C12 C15 F2' -174.8(6) . . . . ?
C11 C12 C15 F3 85.7(7) . . . . ?
C13 C12 C15 F3 -92.4(7) . . . . ?
C11 C12 C15 F1' -103.1(6) . . . . ?
C13 C12 C15 F1' 78.8(7) . . . . ?
